ContaminantDB: 2-Butanol, 3,3,4,4-tetrafluoro-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:25:31 UTC

Update Date

2016-11-09 01:14:13 UTC

Accession Number

CHEM010621

Identification

Common Name

2-Butanol, 3,3,4,4-tetrafluoro-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄H₆F₄O

Average Molecular Mass

146.085 g/mol

Monoisotopic Mass

146.035 g/mol

CAS Registry Number

17425-25-1

IUPAC Name

3,3,4,4-tetrafluorobutan-2-ol

Traditional Name

3,3,4,4-tetrafluorobutan-2-ol

SMILES

CC(O)C(F)(F)C(F)F

InChI Identifier

InChI=1S/C4H6F4O/c1-2(9)4(7,8)3(5)6/h2-3,9H,1H3

InChI Key

UPMGUZUMWYWMKI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fluorohydrins. These are alcohols substituted by a fluorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Halohydrins

Sub Class

Fluorohydrins

Direct Parent

Fluorohydrins

Alternative Parents

Substituents

Secondary alcohol
Fluorohydrin
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Alkyl halide
Alkyl fluoride
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	31.2 g/L	ALOGPS
logP	1.65	ALOGPS
logP	1.06	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Acidic)	12.64	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	21.91 m³·mol⁻¹	ChemAxon
Polarizability	9.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-0900000000-9bd7eaed71573649a60c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-e3ee9da05f69d6cdc4b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-5900000000-965db177401b14839cca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-87d66d84449b5233e8ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-1900000000-0c7f188fcbf24764d207	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9500000000-f0a26bddb509a8ac6de5	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

28533

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-Butanol, 3,3,4,4-tetrafluoro- (CHEM010621)

Structure for CHEM010621: 2-Butanol, 3,3,4,4-tetrafluoro-